2-amino-5-ethyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 284628
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: N1=C(SC(C1=O)CC)N
• Canonical SMILES: CCC1SC(=NC1=O)N
• InChI: InChI=1S/C5H8N2OS/c1-2-3-4(8)7-5(6)9-3/h3H,2H2,1H3,(H2,6,7,8)
• InChIKey: PSPSFWYKIZUQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-amino-5-ethyl-5H-1,3-thiazol-4-one
• Synonyms: 2-amino-5-ethyl-4,5-dihydro-1,3-thiazol-4-one

Database IDs

• MDL Number: MFCD02816976
• PubChem SID: 180670159
• PubChem CID: 408317

CALCULATED PROPERTIES

• Acid pKa: 6.2032337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35281792
• LogD (pH = 7.4): -0.7873713
• Log P: 0.43124723
• Molar Refractivity: 36.5367 cm^3
• Polarizability: 14.270638 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%